5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

C26H20F2N2 — CID 139858362

IUPAC5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCCCCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C26H20F2N2/c1-2-3-4-19-16-29-26(30-17-19)23-10-9-20(25(28)15-23)7-5-18-6-8-22-14-24(27)12-11-21(22)13-18/h6,8-17H,2-4H2,1H3
InChIKeyZIHCAUGBKDAJKT-UHFFFAOYSA-N
MW398.46 g/mol
LogP6.32
Rot. Bonds4

About 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (PubChem CID 139858362) has the molecular formula C26H20F2N2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
PubChem CID139858362
Molecular FormulaC26H20F2N2
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCCCCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C26H20F2N2/c1-2-3-4-19-16-29-26(30-17-19)23-10-9-20(25(28)15-23)7-5-18-6-8-22-14-24(27)12-11-21(22)13-18/h6,8-17H,2-4H2,1H3
InChIKeyZIHCAUGBKDAJKT-UHFFFAOYSA-N
XLogP6.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858561
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
CID 139859578
5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858298
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
CID 139856971
2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentylpyridine
CID 139857066
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine
CID 129037341
2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
CID 139854018
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The IUPAC name of 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (CID 139858362) is 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.
What is the SMILES notation for 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The canonical SMILES for 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is CCCCc1cnc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1.
What is the InChIKey of 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The InChIKey is ZIHCAUGBKDAJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2/c1-2-3-4-19-16-29-26(30-17-19)23-10-9-20(25(28)15-23)7-5-18-6-8-22-14-24(27)12-11-21(22)13-18/h6,8-17H,2-4H2,1H3.
What are the key properties of 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine has a molecular weight of 398.46 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 139858362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).